Molecule

ID:29464

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₂
Molecular Mass
313.43388
Exact Mass
313.20417911
Charge
0
InChI
InChI=1S/C20H27NO2/c1-4-13-22-19-11-8-10-17(14-19)21-15-18(5-2)23-20-12-7-6-9-16(20)3/h6-12,14,18,21H,4-5,13,15H2,1-3H3
InChIKey
JGYIZLMDJCYHDH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)NCC(Oc1ccccc1C)CC
Isomeric Smiles
c1(OC(CNc2cc(OCCC)ccc2)CC)c(C)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.256433
LogD (pH = 7.4)
5.264152
Log P
5.264251
Molar Refractivity
96.5238
Polarizability
37.097523
Polar Surface Area
30.49
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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